Molecule card · MolClass #17592
1782850
1782850: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17592
- InChIKey
- VNKSNXSXZRIHGM-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1ccc2NC(C3CC=CC3(c2(c1)))c4ccccc4[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H19N3O3/c1-12(24)21-13-9-10-18-17(11-13)14-6-4-7-15(14)20(22-18)16-5-2-3-8-19(16)23(25)26/h2-6,8-11,14-15,20,22H,7H2,1H3,(H,21,24)
- Stored Murcko scaffold
- c1ccc(cc1)C2Nc3ccccc3C4C=CCC42
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.43
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1782850